Tebupirimfos_CONF408_octanol

Title:	Tebupirimfos_CONF408_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392980
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF408_octanol
S	1.513022	-0.914320	2.151505
P	1.787888	-0.017154	0.480097
O	3.065066	0.911932	0.481518
O	0.637597	1.037921	0.018565
O	1.824958	-0.953610	-0.810643
N	-2.511169	-0.159177	-1.283815
N	-2.781795	0.413287	0.977579
C	-4.709795	-0.433404	-0.226858
C	-5.111174	-0.969042	-1.598178
C	-5.560022	0.799837	0.104287
C	-4.957348	-1.516513	0.829942
C	-3.245039	-0.040401	-0.186205
C	3.365565	2.044190	-0.387136
C	-0.673835	0.650907	-0.048735
C	-1.231233	0.180935	-1.220316
C	-1.509446	0.754664	1.051893
C	4.539316	2.747889	0.256804
C	3.662116	1.591190	-1.799980
C	2.347126	-2.295756	-0.796974
C	3.852506	-2.330304	-0.699495
H	-4.538688	-1.854008	-1.878459
H	-4.981587	-0.225791	-2.385421
H	-6.165642	-1.251045	-1.582729
H	-5.328171	1.196442	1.092917
H	-5.410002	1.599397	-0.624113
H	-6.619641	0.537369	0.091354
H	-4.364524	-2.412116	0.633059
H	-6.008895	-1.809844	0.825649
H	-4.714021	-1.165773	1.832901
H	2.501203	2.711500	-0.384857
H	-0.641204	0.087394	-2.126211
H	-1.140497	1.131568	2.000114
H	4.781018	3.645914	-0.311790
H	4.311013	3.053602	1.278229
H	5.425858	2.111844	0.273614
H	4.487231	0.877470	-1.823293
H	3.953313	2.457363	-2.395263
H	2.795463	1.143542	-2.285370
H	1.885885	-2.852091	0.021498
H	2.008002	-2.734072	-1.734218
H	4.211713	-1.947916	0.256715
H	4.186903	-3.365000	-0.784678
H	4.321056	-1.761772	-1.503372

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.916785
P2	O4	1.627687
P2	O5	1.595097
P2	O3	1.579363
O3	C13	1.458378
O4	C14	1.369001
O5	C19	1.440209
N6	C12	1.325677
N6	C15	1.325875
N7	C12	1.332224
N7	C16	1.319444
C8	C12	1.517107
C8	C11	1.533373
C8	C9	1.525953
C8	C10	1.534088
C9	H22	1.090397
C9	H23	1.091635
C9	H21	1.090625
C10	H24	1.090156
C10	H25	1.091956
C10	H26	1.091718
C11	H29	1.090024
C11	H28	1.091702
C11	H27	1.091929
C13	C18	1.513037
C13	H30	1.091984
C13	C17	1.512462
C14	C15	1.379916
C14	C16	1.385783
C15	H31	1.085140
C16	H32	1.085036
C17	H33	1.090031
C17	H35	1.091234
C17	H34	1.090363
C18	H36	1.091217
C18	H37	1.090602
C18	H38	1.089532
C19	C20	1.508928
C19	H40	1.088831
C19	H39	1.091855
C20	H41	1.090682
C20	H43	1.090406
C20	H42	1.090721

Solvation input


CPCM Dielectric	-0.02054239Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19485876	Eh
Nuclear Repulsion	2001.41971782	Eh
Electronic Energy	-3585.61457658	Eh
One Electron Energy	-6151.85578250	Eh
Two Electron Energy	2566.24120591	Eh
Potential Energy	-3163.09475337	Eh
Kinetic Energy	1578.89989461	Eh
Virial Ratio	2.00335358
Dispersion correction	-0.021153975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.46558	7.86530	1.39972
y	-0.91508	1.45926	0.54418
z	-11.70799	9.86445	-1.84355
μ [Debye]			6.04392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19485876	Eh
Final Single Point Energy	-1584.21601273
CPCM Dielectric	-0.02054239	Eh
Nuclear Repulsion	2001.41971782	Eh
Dispersion correction	-0.021153975	Eh

Report data

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